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Spathullin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c057507f-260f-4b72-9d7c-4c9b5952f601
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 5,10-dihydropyrrolo[1,2-b]isoquinoline-6,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H11NO2/c14-11-4-3-8-6-9-2-1-5-13(9)7-10(8)12(11)15/h1-5,14-15H,6-7H2
InChI Key BEKJGMHPQPUYJD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C12H11NO2
Molecular Weight 201.22 g/mol
Exact Mass 201.078978594 g/mol
Topological Polar Surface Area (TPSA) 45.40 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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5,10-dihydropyrrolo[1,2-b]isoquinoline-6,7-diol

2D Structure

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2D Structure of Spathullin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.5901 59.01%
Blood Brain Barrier + 0.7917 79.17%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6896 68.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9404 94.04%
OATP1B3 inhibitior + 0.9485 94.85%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8848 88.48%
P-glycoprotein inhibitior - 0.9825 98.25%
P-glycoprotein substrate - 0.9003 90.03%
CYP3A4 substrate - 0.6205 62.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6645 66.45%
CYP3A4 inhibition - 0.8927 89.27%
CYP2C9 inhibition - 0.8175 81.75%
CYP2C19 inhibition - 0.7676 76.76%
CYP2D6 inhibition + 0.6258 62.58%
CYP1A2 inhibition + 0.8505 85.05%
CYP2C8 inhibition - 0.8555 85.55%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5337 53.37%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.5851 58.51%
Skin irritation - 0.7354 73.54%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6925 69.25%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8282 82.82%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6580 65.80%
Acute Oral Toxicity (c) II 0.5289 52.89%
Estrogen receptor binding + 0.7394 73.94%
Androgen receptor binding + 0.7867 78.67%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.8290 82.90%
Aromatase binding - 0.6270 62.70%
PPAR gamma + 0.8083 80.83%
Honey bee toxicity - 0.9574 95.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.6663 66.63%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.70% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.26% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.51% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.28% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.48% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.16% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146682673
LOTUS LTS0049474
wikiData Q104933077